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Umbellulon

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: Umbellulon
IUPAC Name: 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-en-2-one
Molecular Formula: C10H14O
SMILES: CC1=CC(=O)C2(C1C2)C(C)C
Inchi: 1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3
Inchi Key: LTTVJAQLCIHAFV-UHFFFAOYSA-N
Cas No: 24545-81-1

Functional Group

Esters
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 91195
Zinc: ZINC967599
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.22
Mass (g/mol) 150.104
Molar Refractivity 45.42
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 2
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 220
Vapor Pressure (mmHg@25.00 °C) 0.159
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 2.178
iLOGP 2.27
XLOGP3 1.56
WLOGP 2.18
MLOGP 2.20
ESOL Log S -1.69
ESOL Solubility (mg/ml) 3.08
ESOL Solubility (mol/l) 0.021
ESOL Class: esol_class Very soluble
Ali Log S -1.53
Ali Solubility (mg/ml) 4.45
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -2.13
Silicos-IT Solubility (mg/ml) 1.12
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.11
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.491
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.478
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0